Preubetailide C (CHEBI:207487)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:207487 - Preubetailide C

Take structure to advanced search

ChEBI ID	CHEBI:207487
ChEBI Name	Preubetailide C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C25H32O4
Net Charge	0
Average Mass	396.527
Monoisotopic Mass	396.23006
SMILES	CC(=O)CC1=C(C)C=C2C[C@@H](C)C(=O)[C@@H](C)[C@@H]2[C@H]1/C=C(C)/C=C(C)/C=C/C(=O)O
InChI	InChI=1S/C25H32O4/c1-14(7-8-23(27)28)9-15(2)10-22-21(13-18(5)26)16(3)11-20-12-17(4)25(29)19(6)24(20)22/h7-11,17,19,22,24H,12-13H2,1-6H3,(H,27,28)/b8-7+,14-9+,15-10+/t17-,19+,22+,24+/m1/s1
InChIKey	MSPOBTULOAJOIR-DMMUAFCBSA-N

Species of Metabolite	Component	Source	Comments
Preussia similis (ncbitaxon:269685)	-	PubMed (28398049)

ChEBI Ontology

Outgoing Relation(s)
	Preubetailide C (CHEBI:207487) is a monoterpenoid (CHEBI:25409)

IUPAC Name
(2E,4E,6E)-7-[(1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid

Manual Xrefs	Databases
78438951	ChemSpider